Remote Theoretical Computational Chemistry Jobs (NOW HIRING)

What You Will Do
The Physics and Chemistry of Materials group and the Quantum and Condensed Matter Physics groups in the Theoretical Division at Los Alamos National Laboratory invite applications for an immediate postdoctoral opening in computational chemistry and data science. The successful candidate will work at the exciting intersection of computational chemistry, machine learning, and kinetic simulations to advance materials design and deepen mechanistic understanding of chemical processes. This opportunity offers the chance to join a vibrant, multidisciplinary research environment that brings together leading theoretical, computational, and experimental expertise to address fundamental scientific questions with real-world applications.

What You Need
Minimum Job Requirements:
Education/Experience: Ph.D. in either theoretical/computational Chemistry, Physics, Physical Chemistry, or related area completed within the last 5 years or to be completed this summer/fall.
Clearance: The selected candidate must be a U.S. citizen and have the ability to obtain and maintain a DOE Q clearance.
The successful candidate should have:

• Strong knowledge and demonstrated experience in electronic-structure calculations and/or data science/machine leaning as supported by an excellent record of scientific publications.
• Experience with chemical thermodynamics and kinetics calculations, or computational chemistry for materials design.
• Experience programming in high-level languages, particularly Python, and experience working in high-performance computing environments.
• Ability to work creatively and independently while learning from and collaborating with experts as part of a multidisciplinary team.
• Strong communication and writing skills, as demonstrated by publications, cover letter, and interview.

Desired Qualifications:
In addition to the minimum requirements, the following qualifications are desired, and preference will be given to candidates satisfying (at least one) of them:

• Experience in chemical kinetics codes such as Cantera or RMG, or in running electronic structure calculations using Gaussian 16 code and/or VASP code.
• Experience in performing high-throughput calculations using high-throughput frameworks (e.g., pyiron, aflow, or pymatgen, etc) and/or using cheminformatics tools (e.g., RDKit).
• Experience in machine learning for materials discovery including the use of, e.g., Pytorch, Tensorflow, JAX, and machine learning packages for molecular systems (e.g., Chemprop).
• Experience with high-performance computing, GPU programming, parallel programming, and related paradigms.
• Willingness to work productively on multiple projects.

Work Environment:
Work Location: The work location for this position is onsite and located in Los Alamos, NM. All work locations are at the discretion of management.
Note to Applicants:
Contact one of the project members with questions about this position:

• Ivana (née Matanovic) Gonzales (ivana@lanl.gov)
• Wilton Kort-Kamp (kortkamp@lanl.gov)
• Alex Munoz (alexmunoz@lanl.gov)

To start your application, please upload

• CV with full publication list
• a brief statement of research interests and future plans (maximum of one page),
• the contacts of at least three references.

Review of applications will begin immediately and will continue until the position is filled. The position has an initial appointment of 2 years, with a possible extension for a 3rd year depending on performance and availability of funds.
Candidates may be considered for a fellowship supported by the Center for Nonlinear Studies (CNLS). Outstanding candidates may be considered for a Director's Postdoc Fellowship or for the prestigious Richard P. Feynman, Darleane Christian Hoffman, J. Robert Oppenheimer, or Frederick Reines Distinguished Postdoc Fellowships.
Additional information on salary ranges and other benefits can be found online at https://www.lanl.gov/careers/career-options/postdoctoral-research/index.php?source=globalheadernav .
For more information about the Postdoc Program, go to https://www.lanl.gov/careers/career-options/postdoctoral-research/index.php
Due to federal restrictions contained in the current National Defense Authorization Act, citizens of the People's Republic of China-including the special administrative regions of Hong Kong and Macau-as well as citizens of the Islamic Republic of Iran, the Democratic People's Republic of Korea (North Korea), and the Russian Federation, who are not Lawful Permanent Residents ("green card" holders) are prohibited from accessing facilities that support the mission, functions, and operations of national security laboratories and nuclear weapons production facilities, which includes Los Alamos National Laboratory.
Where You Will Work
Located in Northern New Mexico, Los Alamos National Laboratory (LANL) is a multidisciplinary research institution engaged in strategic science on behalf of national security. LANL enhances national security by ensuring the safety and reliability of the U.S. nuclear stockpile, developing technologies to reduce threats from weapons of mass destruction, and solving problems related to energy, environment, infrastructure, health, and global security concerns. Our generous benefits package includes:

• PPO or High Deductible medical insurance with the same large nationwide network
• Dental and vision insurance
• Free basic life and disability insurance
• Paid childbirth and parental leave
• Award-winning 401(k) (6% matching plus 3.5% annually)
• Learning opportunities and tuition assistance
• Flexible schedules and time off (PTO and holidays)
• Onsite gyms and wellness programs
• Extensive relocation packages (outside a 50 mile radius)

Additional Details
Directive 206.2 - Employment with Triad requires a favorable decision by NNSA indicating employee is suitable under NNSA Supplemental Directive 206.2. Please note that this requirement applies only to citizens of the United States. Foreign nationals are subject to a similar requirement under DOE Order 142.3A.
No Clearance: Position does not require a security clearance. Selected candidates will be subject to drug testing and other pre-employment background checks.
New-Employment Drug Test: The Laboratory requires successful applicants to complete a new-employment drug test and maintains a substance abuse policy that includes random drug testing. Although New Mexico and other states have legalized the use of marijuana, use and possession of marijuana remain illegal under federal law. A positive drug test for marijuana will result in termination of employment, even if the use was pre-offer.
Internal Applicants: Regular appointment employees who have served the required period of continuous service in their current position are eligible to apply for posted jobs throughout the Laboratory. If an employee has not served the required period of continuous service, they may only apply for Laboratory jobs with the documented approval of their Division Leader. Please refer to Policy Policy P701 for applicant eligibility requirements.
Incentive Compensation Program: For general program information refer to the Student Programs web page: https://www.lanl.gov/careers/career-options/student-internships/index.php
Equal Opportunity: Los Alamos National Laboratory is an equal opportunity employer. All employment practices are based on qualification and merit, without regard to protected categories such as race, color, national origin, ancestry, religion, age, sex, gender identity, sexual orientation, marital status or spousal affiliation, physical or mental disability, medical conditions, pregnancy, status as a protected veteran, genetic information, or citizenship within the limits imposed by applicable federal, state and local laws and regulations.
The Laboratory is also committed to making our workplace accessible to individuals with disabilities and will provide reasonable accommodations, upon request, for individuals to participate in the application and hiring process. To request a disability accommodation, email applyhelp@lanl.gov or call (505) 664-6947, opt. 3.
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